(3aS,6aS)-2-benzyl-5-[(3-fluoro-2-hydroxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 780542
• Molecular Formular: C21H23FN2O3
• Molecular Mass: 370.4173232
• Monoisotopic Mass: 370.16927083
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(c(F)ccc1)O)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: Oc1c(cccc1F)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H23FN2O3/c22-18-8-4-7-16(19(18)25)10-24-12-17-11-23(9-15-5-2-1-3-6-15)13-21(17,14-24)20(26)27/h1-8,17,25H,9-14H2,(H,26,27)/t17-,21-/m0/s1
• InChIKey: DEZPIQZIVWJJMH-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-benzyl-5-[(3-fluoro-2-hydroxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-benzyl-5-[(3-fluoro-2-hydroxyphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-benzyl-5-(3-fluoro-2-hydroxybenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6281116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.198699
• LogD (pH = 7.4): -1.0349306
• Log P: -1.1149414
• Molar Refractivity: 101.0802 cm^3
• Polarizability: 38.86684 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -4.88
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5